[(8R,9S,10S)-6-ethylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C24H32N2O3S — CID 54668276

IUPAC[(8R,9S,10S)-6-ethylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4C)cc3)[C@@H]2C1
InChIInChI=1S/C24H32N2O3S/c1-3-30(28,29)25-14-6-7-15-26-22(16-25)24(23(26)17-27)20-12-10-19(11-13-20)21-9-5-4-8-18(21)2/h4-5,8-13,22-24,27H,3,6-7,14-17H2,1-2H3/t22-,23+,24-/m0/s1
InChIKeyRSSVIUFKDKHCDB-VXNXHJTFSA-N
MW428.60 g/mol
LogP3.24
Rot. Bonds5

About [(8R,9S,10S)-6-ethylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9S,10S)-6-ethylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54668276) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is [(8R,9S,10S)-6-ethylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S,10S)-6-ethylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54668276
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Name[(8R,9S,10S)-6-ethylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4C)cc3)[C@@H]2C1
InChIInChI=1S/C24H32N2O3S/c1-3-30(28,29)25-14-6-7-15-26-22(16-25)24(23(26)17-27)20-12-10-19(11-13-20)21-9-5-4-8-18(21)2/h4-5,8-13,22-24,27H,3,6-7,14-17H2,1-2H3/t22-,23+,24-/m0/s1
InChIKeyRSSVIUFKDKHCDB-VXNXHJTFSA-N
XLogP3.24
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(8R,9S,10S)-6-ethylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S)-6-ethylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S,10S)-6-ethylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54668276) is [(8R,9S,10S)-6-ethylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S,10S)-6-ethylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S,10S)-6-ethylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4C)cc3)[C@@H]2C1.
What is the InChIKey of [(8R,9S,10S)-6-ethylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is RSSVIUFKDKHCDB-VXNXHJTFSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-3-30(28,29)25-14-6-7-15-26-22(16-25)24(23(26)17-27)20-12-10-19(11-13-20)21-9-5-4-8-18(21)2/h4-5,8-13,22-24,27H,3,6-7,14-17H2,1-2H3/t22-,23+,24-/m0/s1.
What are the key properties of [(8R,9S,10S)-6-ethylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S,10S)-6-ethylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 428.60 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S)-6-ethylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54668276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).